MMsINC Database Search


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MMsINC code: MMs02125606

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O1CCCC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6983 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.97384	SlogP: 0.813	Reactive groups: 0

Topological Properties
Globularity: 0.0589987	Sterimol/B1: 2.51446	Sterimol/B2: 2.97085	Sterimol/B3: 3.32708
Sterimol/B4: 5.69167	Sterimol/L: 12.2237

Surface and Volume Properties
Accessible surface: 386.237	Positive charged surface: 306.075	Negative charged surface: 80.1625	Volume: 186.625
Hydrophobic surface: 211.421	Hydrophilic surface: 174.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.