MMsINC Database Search


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MMsINC code: MMs02933672

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C(NN\C=C(\C)/c1ccccc1)c1n[nH]c(c1)C

InChI:

InChI=1/C14H16N4O/c1-10(12-6-4-3-5-7-12)9-15-18-14(19)13-8-11(2)16-17-13/h3-9,15H,1-2H3,(H,16,17)(H,18,19)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2341 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.18807	SlogP: 2.01352	Reactive groups: 0

Topological Properties
Globularity: 0.038882	Sterimol/B1: 3.29106	Sterimol/B2: 3.58489	Sterimol/B3: 4.32191
Sterimol/B4: 5.67713	Sterimol/L: 15.4375

Surface and Volume Properties
Accessible surface: 525.283	Positive charged surface: 312.417	Negative charged surface: 212.865	Volume: 253.75
Hydrophobic surface: 397.399	Hydrophilic surface: 127.884

Pharmacophoric Properties
Hydrogen bond donors: 4	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.