MMsINC Database Search


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MMsINC code: MMs00755679

Type: Neutral
Formula: C₉H₁₂N₄O

SMILES:

O=C(NC(Nc1cc(ccc1)C)=N)N

InChI:

InChI=1/C9H12N4O/c1-6-3-2-4-7(5-6)12-8(10)13-9(11)14/h2-5H,1H3,(H5,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.34802 kcal/mol

Physical Properties
Molecular Weight: 192.222 g/mol	logS: -2.43739	SlogP: 1.00999	Reactive groups: 0

Topological Properties
Globularity: 0.0296748	Sterimol/B1: 2.16404	Sterimol/B2: 2.17926	Sterimol/B3: 3.13424
Sterimol/B4: 6.0152	Sterimol/L: 12.7998

Surface and Volume Properties
Accessible surface: 399.438	Positive charged surface: 262.481	Negative charged surface: 136.956	Volume: 184.625
Hydrophobic surface: 215.36	Hydrophilic surface: 184.078

Pharmacophoric Properties
Hydrogen bond donors: 4	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.