MMsINC Database Search


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MMsINC code: MMs00448499

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C(NC(NC(=O)N)c1ccccc1)N

InChI:

InChI=1/C9H12N4O2/c10-8(14)12-7(13-9(11)15)6-4-2-1-3-5-6/h1-5,7H,(H3,10,12,14)(H3,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-52.1771 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.47873	SlogP: 0.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0776715	Sterimol/B1: 2.48644	Sterimol/B2: 3.14221	Sterimol/B3: 4.96517
Sterimol/B4: 4.96781	Sterimol/L: 10.8134

Surface and Volume Properties
Accessible surface: 415.828	Positive charged surface: 256.009	Negative charged surface: 159.819	Volume: 191.75
Hydrophobic surface: 181.008	Hydrophilic surface: 234.82

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.