MMsINC Database Search


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MMsINC code: MMs02046092

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OCCNc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C14H15N5O/c1-10-2-4-11(5-3-10)19-14-12(8-18-19)13(15-6-7-20)16-9-17-14/h2-5,8-9,20H,6-7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2223 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.43193	SlogP: 1.52812	Reactive groups: 0

Topological Properties
Globularity: 0.0169638	Sterimol/B1: 2.526	Sterimol/B2: 2.74077	Sterimol/B3: 4.07632
Sterimol/B4: 4.63856	Sterimol/L: 17.0215

Surface and Volume Properties
Accessible surface: 518.052	Positive charged surface: 370.199	Negative charged surface: 141.601	Volume: 259.75
Hydrophobic surface: 383.741	Hydrophilic surface: 134.311

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.