MMsINC Database Search


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MMsINC code: MMs03348589

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

Oc1[nH]c2c(cccc2)c1N=NC(=O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C18H15N5O2/c1-11-19-14-8-4-5-9-15(14)23(11)10-16(24)21-22-17-12-6-2-3-7-13(12)20-18(17)25/h2-9,20,25H,10H2,1H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4884 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -4.18068	SlogP: 4.10852	Reactive groups: 0

Topological Properties
Globularity: 0.089731	Sterimol/B1: 2.12233	Sterimol/B2: 2.55283	Sterimol/B3: 5.55037
Sterimol/B4: 7.43585	Sterimol/L: 17.4406

Surface and Volume Properties
Accessible surface: 591.537	Positive charged surface: 325.999	Negative charged surface: 260.449	Volume: 309.75
Hydrophobic surface: 466.748	Hydrophilic surface: 124.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.