MMsINC Database Search


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MMsINC code: MMs02795805

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

OCC(Nc1ncnc2c1cccc2)CC

InChI:

InChI=1/C12H15N3O/c1-2-9(7-16)15-12-10-5-3-4-6-11(10)13-8-14-12/h3-6,8-9,16H,2,7H2,1H3,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3108 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.56858	SlogP: 1.8126	Reactive groups: 0

Topological Properties
Globularity: 0.167135	Sterimol/B1: 2.33212	Sterimol/B2: 2.70886	Sterimol/B3: 5.95786
Sterimol/B4: 6.47769	Sterimol/L: 12.3208

Surface and Volume Properties
Accessible surface: 443.444	Positive charged surface: 308.765	Negative charged surface: 128.97	Volume: 217.375
Hydrophobic surface: 309.328	Hydrophilic surface: 134.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.