MMsINC Database Search


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MMsINC code: MMs03051480

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(c2CCNc2nc1N)-c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6789 kcal/mol

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

Topological Properties
Globularity: 0.0366078	Sterimol/B1: 2.52953	Sterimol/B2: 3.63062	Sterimol/B3: 4.34972
Sterimol/B4: 5.75254	Sterimol/L: 14.1856

Surface and Volume Properties
Accessible surface: 491.538	Positive charged surface: 389.947	Negative charged surface: 97.9976	Volume: 252.25
Hydrophobic surface: 324.614	Hydrophilic surface: 166.924

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.