MMsINC Database Search


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MMsINC code: MMs00708538

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NCCC)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2665 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.16345	SlogP: 2.94582	Reactive groups: 0

Topological Properties
Globularity: 0.0189347	Sterimol/B1: 2.8796	Sterimol/B2: 2.98784	Sterimol/B3: 3.81653
Sterimol/B4: 4.91674	Sterimol/L: 17.8125

Surface and Volume Properties
Accessible surface: 527.747	Positive charged surface: 374.946	Negative charged surface: 145.986	Volume: 267.625
Hydrophobic surface: 421.404	Hydrophilic surface: 106.343

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.