MMsINC Database Search


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MMsINC code: MMs02613770

Type: Neutral
Formula: C₁₁H₁₄N₄

SMILES:

n1cnccc1-c1cn(nc1)C(C)(C)C

InChI:

InChI=1/C11H14N4/c1-11(2,3)15-7-9(6-14-15)10-4-5-12-8-13-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3226 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -1.9946	SlogP: 2.4066	Reactive groups: 0

Topological Properties
Globularity: 0.0710002	Sterimol/B1: 2.21258	Sterimol/B2: 3.66134	Sterimol/B3: 4.70602
Sterimol/B4: 4.89222	Sterimol/L: 13.0863

Surface and Volume Properties
Accessible surface: 420.725	Positive charged surface: 302.862	Negative charged surface: 117.863	Volume: 207.75
Hydrophobic surface: 282.424	Hydrophilic surface: 138.301

Pharmacophoric Properties
Hydrogen bond donors: 0	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.