MMsINC Database Search


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MMsINC code: MMs01771472

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NCCCC)-c1ccccc1

InChI:

InChI=1/C15H17N5/c1-2-3-9-16-14-13-10-19-20(15(13)18-11-17-14)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5622 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.20475	SlogP: 3.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0151999	Sterimol/B1: 2.5558	Sterimol/B2: 2.69054	Sterimol/B3: 3.50445
Sterimol/B4: 5.28635	Sterimol/L: 18.6186

Surface and Volume Properties
Accessible surface: 528.572	Positive charged surface: 374.01	Negative charged surface: 148.56	Volume: 268.125
Hydrophobic surface: 421.753	Hydrophilic surface: 106.819

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.