MMsINC Database Search


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MMsINC code: MMs02641133

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc2n(c1)-c1c(N2N)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.37 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.7594	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.00622831	Sterimol/B1: 2.4001	Sterimol/B2: 2.48322	Sterimol/B3: 2.65505
Sterimol/B4: 7.37364	Sterimol/L: 17.5382

Surface and Volume Properties
Accessible surface: 559.677	Positive charged surface: 381.851	Negative charged surface: 177.826	Volume: 290.75
Hydrophobic surface: 439.535	Hydrophilic surface: 120.142

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.