MMsINC Database Search


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MMsINC code: MMs02652105

Type: Neutral
Formula: C₁₀H₁₀N₄O

SMILES:

O=C(Nc1cccnc1)c1nn(cc1)C

InChI:

InChI=1/C10H10N4O/c1-14-6-4-9(13-14)10(15)12-8-3-2-5-11-7-8/h2-7H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4076 kcal/mol

Physical Properties
Molecular Weight: 202.217 g/mol	logS: -0.5797	SlogP: 1.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0165867	Sterimol/B1: 2.28054	Sterimol/B2: 2.72091	Sterimol/B3: 2.75413
Sterimol/B4: 5.3009	Sterimol/L: 14.3069

Surface and Volume Properties
Accessible surface: 416.966	Positive charged surface: 295.312	Negative charged surface: 121.655	Volume: 191.125
Hydrophobic surface: 313.714	Hydrophilic surface: 103.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.