MMsINC Database Search


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MMsINC code: MMs03051589

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(c2CCNc2nc1N)-c1cc(N(C)C)ccc1

InChI:

InChI=1/C14H17N5/c1-19(2)10-5-3-4-9(8-10)12-11-6-7-16-13(11)18-14(15)17-12/h3-5,8H,6-7H2,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.415 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.22454	SlogP: 1.75977	Reactive groups: 0

Topological Properties
Globularity: 0.0510858	Sterimol/B1: 3.15159	Sterimol/B2: 3.2068	Sterimol/B3: 4.35688
Sterimol/B4: 6.10357	Sterimol/L: 14.0748

Surface and Volume Properties
Accessible surface: 491.791	Positive charged surface: 389.037	Negative charged surface: 98.8914	Volume: 251.625
Hydrophobic surface: 323.791	Hydrophilic surface: 168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.