MMsINC Database Search


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MMsINC code: MMs00111062

Type: Neutral
Formula: C₉H₁₀N₄O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)NN

InChI:

InChI=1/C9H10N4O/c1-13-8(14)6-4-2-3-5-7(6)11-9(13)12-10/h2-5H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8028 kcal/mol

Physical Properties
Molecular Weight: 190.206 g/mol	logS: -2.0126	SlogP: 0.223	Reactive groups: 0

Topological Properties
Globularity: 0.0128486	Sterimol/B1: 2.36267	Sterimol/B2: 2.38664	Sterimol/B3: 2.7145
Sterimol/B4: 6.11008	Sterimol/L: 11.0512

Surface and Volume Properties
Accessible surface: 373.622	Positive charged surface: 250.688	Negative charged surface: 122.934	Volume: 175
Hydrophobic surface: 238.262	Hydrophilic surface: 135.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.