MMsINC Database Search


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MMsINC code: MMs02815775

Type: Neutral
Formula: C₁₁H₁₄N₄

SMILES:

n1c(N)c2cc(ccc2nc1N(C)C)C

InChI:

InChI=1/C11H14N4/c1-7-4-5-9-8(6-7)10(12)14-11(13-9)15(2)3/h4-6H,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2175 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -3.16963	SlogP: 1.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0166316	Sterimol/B1: 2.51219	Sterimol/B2: 2.51513	Sterimol/B3: 4.30439
Sterimol/B4: 4.99718	Sterimol/L: 13.063

Surface and Volume Properties
Accessible surface: 426.997	Positive charged surface: 326.276	Negative charged surface: 95.4106	Volume: 205.125
Hydrophobic surface: 331.689	Hydrophilic surface: 95.308

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.