MMsINC Database Search


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MMsINC code: MMs00091095

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)NC=2NC(=O)C(CC)=C(N=2)C)cc1

InChI:

InChI=1/C18H21N5O2/c1-5-13-10(3)19-18(22-16(13)24)23-17-20-11(4)14-9-12(25-6-2)7-8-15(14)21-17/h7-9H,5-6H2,1-4H3,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8805 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -5.21227	SlogP: 2.91862	Reactive groups: 0

Topological Properties
Globularity: 0.0184228	Sterimol/B1: 2.09268	Sterimol/B2: 3.1445	Sterimol/B3: 3.84363
Sterimol/B4: 8.0107	Sterimol/L: 17.3125

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 403.347	Negative charged surface: 188.956	Volume: 325.875
Hydrophobic surface: 405.682	Hydrophilic surface: 190.916

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.