MMsINC Database Search


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MMsINC code: MMs02287243

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(NCc1ccccc1)NC(=O)N

InChI:

InChI=1/C9H11N3O2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.0564 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.70675	SlogP: 0.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0864553	Sterimol/B1: 2.44917	Sterimol/B2: 3.61696	Sterimol/B3: 3.62594
Sterimol/B4: 4.21319	Sterimol/L: 14.0926

Surface and Volume Properties
Accessible surface: 408.581	Positive charged surface: 253.877	Negative charged surface: 154.704	Volume: 180.875
Hydrophobic surface: 218.628	Hydrophilic surface: 189.953

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.