MMsINC Database Search


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MMsINC code: MMs00591722

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C(=O)c1nc(NCc2cccnc2)c2c(n1)cccc2)CC

InChI:

InChI=1/C17H16N4O2/c1-2-23-17(22)16-20-14-8-4-3-7-13(14)15(21-16)19-11-12-6-5-9-18-10-12/h3-10H,2,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5892 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.29266	SlogP: 3.08	Reactive groups: 0

Topological Properties
Globularity: 0.0378184	Sterimol/B1: 2.58392	Sterimol/B2: 3.43478	Sterimol/B3: 3.8034
Sterimol/B4: 8.65067	Sterimol/L: 17.5671

Surface and Volume Properties
Accessible surface: 585.233	Positive charged surface: 391.435	Negative charged surface: 188.389	Volume: 292.625
Hydrophobic surface: 448.836	Hydrophilic surface: 136.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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.