MMsINC Database Search


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MMsINC code: MMs02610656

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NC1CC1)-c1cccnc1

InChI:

InChI=1/C17H15N5/c1-3-12(10-18-7-1)15-9-16(20-14-5-6-14)22-17(21-15)13-4-2-8-19-11-13/h1-4,7-11,14H,5-6H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1159 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.5124	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0200239	Sterimol/B1: 2.71687	Sterimol/B2: 2.92408	Sterimol/B3: 3.08196
Sterimol/B4: 9.95092	Sterimol/L: 14.4017

Surface and Volume Properties
Accessible surface: 544.498	Positive charged surface: 367.382	Negative charged surface: 166.045	Volume: 284.75
Hydrophobic surface: 416.18	Hydrophilic surface: 128.318

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.