MMsINC Database Search


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MMsINC code: MMs03451565

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C1N=C(Nc2c1cc(N)cc2)N

InChI:

InChI=1/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4282 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -1.85954	SlogP: 0.1492	Reactive groups: 0

Topological Properties
Globularity: 1.02924e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 2.82044
Sterimol/B4: 6.03758	Sterimol/L: 11.5862

Surface and Volume Properties
Accessible surface: 341.753	Positive charged surface: 221.124	Negative charged surface: 120.63	Volume: 156.625
Hydrophobic surface: 121.556	Hydrophilic surface: 220.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.