MMsINC Database Search


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MMsINC code: MMs01531913

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1cc2nc(N\N=C\c3ccncc3)cc(c2cc1)C

InChI:

InChI=1/C17H16N4O/c1-12-9-17(21-19-11-13-5-7-18-8-6-13)20-16-10-14(22-2)3-4-15(12)16/h3-11H,1-2H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3355 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.17287	SlogP: 3.39282	Reactive groups: 0

Topological Properties
Globularity: 0.00477054	Sterimol/B1: 2.35063	Sterimol/B2: 2.38279	Sterimol/B3: 2.5116
Sterimol/B4: 9.24611	Sterimol/L: 16.5654

Surface and Volume Properties
Accessible surface: 562.139	Positive charged surface: 398.219	Negative charged surface: 158.61	Volume: 286.125
Hydrophobic surface: 464.634	Hydrophilic surface: 97.505

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.