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MMsINC code: MMs02290764

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O=C(Nc1ncnc2n(cnc12)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6525 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -2.21387	SlogP: 1.071	Reactive groups: 0

Topological Properties
Globularity: 0.0372823	Sterimol/B1: 2.10488	Sterimol/B2: 3.48991	Sterimol/B3: 4.2518
Sterimol/B4: 4.77159	Sterimol/L: 13.778

Surface and Volume Properties
Accessible surface: 411.816	Positive charged surface: 307.704	Negative charged surface: 104.113	Volume: 191.625
Hydrophobic surface: 254.457	Hydrophilic surface: 157.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.