MMsINC Database Search


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MMsINC code: MMs00504836

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O=C1NC(=O)c2c1c(nc1CCCc12)N

InChI:

InChI=1/C10H9N3O2/c11-8-7-6(9(14)13-10(7)15)4-2-1-3-5(4)12-8/h1-3H2,(H2,11,12)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.104 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -1.38831	SlogP: 0.03604	Reactive groups: 0

Topological Properties
Globularity: 0.0378342	Sterimol/B1: 2.56204	Sterimol/B2: 2.91175	Sterimol/B3: 4.76294
Sterimol/B4: 4.92503	Sterimol/L: 11.2614

Surface and Volume Properties
Accessible surface: 372.251	Positive charged surface: 253.677	Negative charged surface: 118.574	Volume: 177.125
Hydrophobic surface: 164.649	Hydrophilic surface: 207.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.