MMsINC Database Search


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MMsINC code: MMs01747129

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCC1)-c1ccccc1

InChI:

InChI=1/C16H17N5/c1-2-8-13(9-3-1)21-16-14(10-19-21)15(17-11-18-16)20-12-6-4-5-7-12/h1-3,8-12H,4-7H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.996 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.11647	SlogP: 3.17	Reactive groups: 0

Topological Properties
Globularity: 0.0383505	Sterimol/B1: 3.2171	Sterimol/B2: 3.64053	Sterimol/B3: 4.24361
Sterimol/B4: 4.40747	Sterimol/L: 16.9713

Surface and Volume Properties
Accessible surface: 529.188	Positive charged surface: 366.639	Negative charged surface: 156.525	Volume: 276.375
Hydrophobic surface: 460.862	Hydrophilic surface: 68.326

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.