MMsINC Database Search


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MMsINC code: MMs00839022

Type: Neutral
Formula: C₁₅H₂₁N₅

SMILES:

N1C2(N=C(N=C1Nc1ccc(cc1)C)N)CCCCC2

InChI:

InChI=1/C15H21N5/c1-11-5-7-12(8-6-11)17-14-18-13(16)19-15(20-14)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3131 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -4.10211	SlogP: 2.34122	Reactive groups: 0

Topological Properties
Globularity: 0.0811962	Sterimol/B1: 3.6187	Sterimol/B2: 3.68766	Sterimol/B3: 4.09858
Sterimol/B4: 4.97746	Sterimol/L: 15.725

Surface and Volume Properties
Accessible surface: 526.146	Positive charged surface: 384.547	Negative charged surface: 141.599	Volume: 273.125
Hydrophobic surface: 404.599	Hydrophilic surface: 121.547

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.