MMsINC Database Search


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MMsINC code: MMs00708509

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NCCC)-c1ccccc1

InChI:

InChI=1/C14H15N5/c1-2-8-15-13-12-9-18-19(14(12)17-10-16-13)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6742 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.68953	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0167862	Sterimol/B1: 2.5168	Sterimol/B2: 2.68417	Sterimol/B3: 4.22364
Sterimol/B4: 4.57266	Sterimol/L: 17.3298

Surface and Volume Properties
Accessible surface: 500.103	Positive charged surface: 347.319	Negative charged surface: 146.697	Volume: 252.625
Hydrophobic surface: 395.452	Hydrophilic surface: 104.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.