MMsINC Database Search


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MMsINC code: MMs02224667

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1cc1nc3n(CCCC3)c1c2)C

InChI:

InChI=1/C14H14N4O/c1-17-8-15-10-7-12-11(6-9(10)14(17)19)16-13-4-2-3-5-18(12)13/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7915 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.71468	SlogP: 2.38437	Reactive groups: 0

Topological Properties
Globularity: 0.0198868	Sterimol/B1: 2.94581	Sterimol/B2: 2.95025	Sterimol/B3: 3.8716
Sterimol/B4: 3.90427	Sterimol/L: 15.1149

Surface and Volume Properties
Accessible surface: 457.517	Positive charged surface: 346.232	Negative charged surface: 111.286	Volume: 239.125
Hydrophobic surface: 357.761	Hydrophilic surface: 99.756

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.