MMsINC Database Search


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MMsINC code: MMs02235340

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1c(nc2n(ncc2c1NCC)-c1ccc(cc1)C)C

InChI:

InChI=1/C15H17N5/c1-4-16-14-13-9-17-20(15(13)19-11(3)18-14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.143 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.95397	SlogP: 2.86414	Reactive groups: 0

Topological Properties
Globularity: 0.0208894	Sterimol/B1: 2.67042	Sterimol/B2: 2.70306	Sterimol/B3: 3.53087
Sterimol/B4: 6.26815	Sterimol/L: 17.0182

Surface and Volume Properties
Accessible surface: 528.541	Positive charged surface: 361.823	Negative charged surface: 160.715	Volume: 270.5
Hydrophobic surface: 450.093	Hydrophilic surface: 78.448

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.