MMsINC Database Search


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MMsINC code: MMs02697190

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1c2c(n(C)c1NCc1cccnc1)cccc2

InChI:

InChI=1/C14H14N4/c1-18-13-7-3-2-6-12(13)17-14(18)16-10-11-5-4-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5258 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.60655	SlogP: 3.206	Reactive groups: 0

Topological Properties
Globularity: 0.0500311	Sterimol/B1: 2.01929	Sterimol/B2: 3.53581	Sterimol/B3: 3.70134
Sterimol/B4: 6.8065	Sterimol/L: 15.816

Surface and Volume Properties
Accessible surface: 482.847	Positive charged surface: 340.203	Negative charged surface: 142.644	Volume: 240.25
Hydrophobic surface: 423.199	Hydrophilic surface: 59.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.