MMsINC Database Search


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MMsINC code: MMs01348309

Type: Neutral
Formula: C₂₀H₁₆N₆O₂

SMILES:

O=C1CN(NC(=O)c2c3c([nH]c2)cccc3)C(N)=C1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16N6O2/c21-18-17(19-23-14-7-3-4-8-15(14)24-19)16(27)10-26(18)25-20(28)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,23,24)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2956 kcal/mol

Physical Properties
Molecular Weight: 372.388 g/mol	logS: -4.42167	SlogP: 1.9012	Reactive groups: 1

Topological Properties
Globularity: 0.0478101	Sterimol/B1: 2.27657	Sterimol/B2: 2.43028	Sterimol/B3: 4.97904
Sterimol/B4: 7.29243	Sterimol/L: 19.4943

Surface and Volume Properties
Accessible surface: 624.502	Positive charged surface: 364.573	Negative charged surface: 254.085	Volume: 338.125
Hydrophobic surface: 415.465	Hydrophilic surface: 209.037

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.