MMsINC Database Search


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MMsINC code: MMs00838999

Type: Neutral
Formula: C₁₃H₁₉N₅

SMILES:

N1C(N=C(N=C1Nc1ccc(cc1C)C)N)(C)C

InChI:

InChI=1/C13H19N5/c1-8-5-6-10(9(2)7-8)15-12-16-11(14)17-13(3,4)18-12/h5-7H,1-4H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.6459 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -3.44586	SlogP: 1.72534	Reactive groups: 0

Topological Properties
Globularity: 0.0619571	Sterimol/B1: 3.2596	Sterimol/B2: 3.39361	Sterimol/B3: 4.03012
Sterimol/B4: 5.90849	Sterimol/L: 14.5392

Surface and Volume Properties
Accessible surface: 497.265	Positive charged surface: 343.715	Negative charged surface: 153.549	Volume: 252.375
Hydrophobic surface: 343.136	Hydrophilic surface: 154.129

Pharmacophoric Properties
Hydrogen bond donors: 3	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.