MMsINC Database Search


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MMsINC code: MMs02669879

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

[nH]1c2ncnc(NCCc3c4c(ccc3)cccc4)c2nc1

InChI:

InChI=1/C17H15N5/c1-2-7-14-12(4-1)5-3-6-13(14)8-9-18-16-15-17(20-10-19-15)22-11-21-16/h1-7,10-11H,8-9H2,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8669 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -5.28691	SlogP: 3.16067	Reactive groups: 0

Topological Properties
Globularity: 0.08959	Sterimol/B1: 2.60681	Sterimol/B2: 3.69471	Sterimol/B3: 4.93422
Sterimol/B4: 7.19771	Sterimol/L: 15.8572

Surface and Volume Properties
Accessible surface: 535.464	Positive charged surface: 359.737	Negative charged surface: 165.788	Volume: 282.125
Hydrophobic surface: 400.272	Hydrophilic surface: 135.192

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.