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MMsINC code: MMs02669873

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O=C(Nc1ncnc2[nH]cnc12)CCC

InChI:

InChI=1/C9H11N5O/c1-2-3-6(15)14-9-7-8(11-4-10-7)12-5-13-9/h4-5H,2-3H2,1H3,(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)=28.9445 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -2.70964	SlogP: 1.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0151861	Sterimol/B1: 2.37516	Sterimol/B2: 2.37549	Sterimol/B3: 3.76851
Sterimol/B4: 5.24089	Sterimol/L: 14.1832

Surface and Volume Properties
Accessible surface: 410.606	Positive charged surface: 327.027	Negative charged surface: 83.5792	Volume: 190
Hydrophobic surface: 228.861	Hydrophilic surface: 181.745

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.