MMsINC Database Search


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MMsINC code: MMs00851142

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NC(CC)C)-c1ccccc1

InChI:

InChI=1/C15H17N5/c1-3-11(2)19-14-13-9-18-20(15(13)17-10-16-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,16,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6261 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.01674	SlogP: 3.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0696425	Sterimol/B1: 2.05026	Sterimol/B2: 3.34435	Sterimol/B3: 5.5579
Sterimol/B4: 5.57966	Sterimol/L: 16.0732

Surface and Volume Properties
Accessible surface: 516.446	Positive charged surface: 350.619	Negative charged surface: 160.618	Volume: 269
Hydrophobic surface: 407.051	Hydrophilic surface: 109.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.