MMsINC Database Search


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MMsINC code: MMs00138377

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N)C

InChI:

InChI=1/C18H17N5O2/c1-21-15-14(16(24)22(2)18(21)25)23(17(19)20-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.383 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.65673	SlogP: 2.575	Reactive groups: 0

Topological Properties
Globularity: 0.148371	Sterimol/B1: 4.32389	Sterimol/B2: 4.51619	Sterimol/B3: 4.63049
Sterimol/B4: 6.27062	Sterimol/L: 15.544

Surface and Volume Properties
Accessible surface: 557.107	Positive charged surface: 376.125	Negative charged surface: 170.831	Volume: 309.25
Hydrophobic surface: 402.961	Hydrophilic surface: 154.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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.