MMsINC Database Search


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MMsINC code: MMs03045685

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1ccncc1-c1nn(c2NCCc12)-c1cc(ccc1)C

InChI:

InChI=1/C16H15N5/c1-11-3-2-4-12(9-11)21-16-13(5-6-19-16)15(20-21)14-10-17-7-8-18-14/h2-4,7-10,19H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.408 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -2.152	SlogP: 2.60569	Reactive groups: 0

Topological Properties
Globularity: 0.045399	Sterimol/B1: 2.51266	Sterimol/B2: 2.53085	Sterimol/B3: 3.68667
Sterimol/B4: 8.11198	Sterimol/L: 14.7649

Surface and Volume Properties
Accessible surface: 527.164	Positive charged surface: 387.376	Negative charged surface: 139.788	Volume: 271.625
Hydrophobic surface: 446.056	Hydrophilic surface: 81.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.