MMsINC Database Search


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MMsINC code: MMs02614457

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1ccncc1)C)C

InChI:

InChI=1/C13H16N4O/c1-10-16-12(11-3-5-14-6-4-11)9-13(17-10)15-7-8-18-2/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2522 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.66743	SlogP: 1.90532	Reactive groups: 0

Topological Properties
Globularity: 0.0245955	Sterimol/B1: 2.07088	Sterimol/B2: 2.85286	Sterimol/B3: 3.08318
Sterimol/B4: 9.50659	Sterimol/L: 15.486

Surface and Volume Properties
Accessible surface: 502.469	Positive charged surface: 392.594	Negative charged surface: 104.283	Volume: 244
Hydrophobic surface: 412.692	Hydrophilic surface: 89.777

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.