MMsINC Database Search


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MMsINC code: MMs03215583

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C9H11N3O2/c1-8(13)11(2)12(10-14)9-6-4-3-5-7-9/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5371 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.61898	SlogP: 1.5677	Reactive groups: 0

Topological Properties
Globularity: 0.188242	Sterimol/B1: 2.10046	Sterimol/B2: 2.605	Sterimol/B3: 5.20208
Sterimol/B4: 5.92473	Sterimol/L: 10.7525

Surface and Volume Properties
Accessible surface: 378.882	Positive charged surface: 203.932	Negative charged surface: 174.95	Volume: 184.5
Hydrophobic surface: 338.939	Hydrophilic surface: 39.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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.