MMsINC Database Search


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MMsINC code: MMs02660948

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C9H11N3O2/c1-6(13)11-7-3-2-4-8(5-7)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5117 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.74363	SlogP: 1.1356	Reactive groups: 0

Topological Properties
Globularity: 0.0267737	Sterimol/B1: 2.5566	Sterimol/B2: 2.57885	Sterimol/B3: 2.5836
Sterimol/B4: 6.28092	Sterimol/L: 13.0383

Surface and Volume Properties
Accessible surface: 397.445	Positive charged surface: 252.398	Negative charged surface: 145.047	Volume: 180.125
Hydrophobic surface: 218.751	Hydrophilic surface: 178.694

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.