MMsINC Database Search


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MMsINC code: MMs02354193

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

OCCCNc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C14H17N5O/c1-2-19-11-7-4-3-6-10(11)12-13(19)16-14(18-17-12)15-8-5-9-20/h3-4,6-7,20H,2,5,8-9H2,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3425 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -3.76909	SlogP: 2.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0208129	Sterimol/B1: 2.05143	Sterimol/B2: 2.54333	Sterimol/B3: 3.39163
Sterimol/B4: 7.94308	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 531.059	Positive charged surface: 361.552	Negative charged surface: 163.537	Volume: 262.25
Hydrophobic surface: 364.871	Hydrophilic surface: 166.188

Pharmacophoric Properties
Hydrogen bond donors: 2	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.