MMsINC Database Search


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MMsINC code: MMs00625871

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c(nc(nc1NCc1ccccc1)N)-c1ccccc1

InChI:

InChI=1/C16H15N5/c17-15-19-14(13-9-5-2-6-10-13)20-16(21-15)18-11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.9315 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -5.62458	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.0421958	Sterimol/B1: 3.61716	Sterimol/B2: 3.61852	Sterimol/B3: 3.75993
Sterimol/B4: 7.28858	Sterimol/L: 16.692

Surface and Volume Properties
Accessible surface: 546.533	Positive charged surface: 338.23	Negative charged surface: 203.178	Volume: 275.125
Hydrophobic surface: 403.614	Hydrophilic surface: 142.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.