MMsINC Database Search


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MMsINC code: MMs02001399

Type: Neutral
Formula: C₁₄H₂₃N₇

SMILES:

[nH]1c2ncnc(NCCCN3CCN(CC3)CC)c2nc1

InChI:

InChI=1/C14H23N7/c1-2-20-6-8-21(9-7-20)5-3-4-15-13-12-14(17-10-16-12)19-11-18-13/h10-11H,2-9H2,1H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3058 kcal/mol

Physical Properties
Molecular Weight: 289.387 g/mol	logS: -2.05326	SlogP: 0.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0289993	Sterimol/B1: 2.42138	Sterimol/B2: 3.29931	Sterimol/B3: 4.19136
Sterimol/B4: 5.8022	Sterimol/L: 18.4508

Surface and Volume Properties
Accessible surface: 568.621	Positive charged surface: 500.697	Negative charged surface: 67.9238	Volume: 289.875
Hydrophobic surface: 405.551	Hydrophilic surface: 163.07

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02001401
IFLAB-ZINC02719653