MMsINC Database Search


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MMsINC code: MMs02521148

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1cnc(-n2nc(cc2C)C)cc1Nc1ccc(cc1)C

InChI:

InChI=1/C16H17N5/c1-11-4-6-14(7-5-11)19-15-9-16(18-10-17-15)21-13(3)8-12(2)20-21/h4-10H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8263 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -3.78519	SlogP: 3.33116	Reactive groups: 0

Topological Properties
Globularity: 0.0140629	Sterimol/B1: 2.55638	Sterimol/B2: 2.96866	Sterimol/B3: 4.11933
Sterimol/B4: 4.88858	Sterimol/L: 17.3226

Surface and Volume Properties
Accessible surface: 546.511	Positive charged surface: 355.13	Negative charged surface: 191.38	Volume: 283.125
Hydrophobic surface: 457.838	Hydrophilic surface: 88.673

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.