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MMsINC code: MMs02144184

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O=C(Nc1ncnc2[nH]cnc12)C(C)C

InChI:

InChI=1/C9H11N5O/c1-5(2)9(15)14-8-6-7(11-3-10-6)12-4-13-8/h3-5H,1-2H3,(H2,10,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3781 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -2.39619	SlogP: 0.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0360834	Sterimol/B1: 2.53229	Sterimol/B2: 3.4861	Sterimol/B3: 4.21845
Sterimol/B4: 4.81	Sterimol/L: 12.9407

Surface and Volume Properties
Accessible surface: 400.891	Positive charged surface: 307.346	Negative charged surface: 93.5451	Volume: 188.875
Hydrophobic surface: 214.071	Hydrophilic surface: 186.82

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.