MMsINC Database Search


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MMsINC code: MMs00599769

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

N=1C2(N(c3ccccc3)C(=NC=1N)N)CCCCC2

InChI:

InChI=1/C14H19N5/c15-12-17-13(16)19(11-7-3-1-4-8-11)14(18-12)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.78562 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.62819	SlogP: 1.7964	Reactive groups: 0

Topological Properties
Globularity: 0.271002	Sterimol/B1: 3.42585	Sterimol/B2: 3.68743	Sterimol/B3: 3.93606
Sterimol/B4: 6.15017	Sterimol/L: 11.4972

Surface and Volume Properties
Accessible surface: 469.003	Positive charged surface: 340.488	Negative charged surface: 128.515	Volume: 257.75
Hydrophobic surface: 325.505	Hydrophilic surface: 143.498

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.