MMsINC Database Search


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MMsINC code: MMs01014602

Type: Ionized
Formula: C₂₀H₂₂N₅O₂-

SMILES:

O=C([O-])C1CCN(CC1)c1nnc(c2c1nn(c2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C20H23N5O2/c1-12-4-6-16(7-5-12)25-14(3)17-13(2)21-22-19(18(17)23-25)24-10-8-15(9-11-24)20(26)27/h4-7,15H,8-11H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.522 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.02467	SlogP: 1.70706	Reactive groups: 0

Topological Properties
Globularity: 0.0471893	Sterimol/B1: 2.41689	Sterimol/B2: 3.61757	Sterimol/B3: 3.62946
Sterimol/B4: 10.6422	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 624.543	Positive charged surface: 373.873	Negative charged surface: 244.986	Volume: 352.875
Hydrophobic surface: 467.486	Hydrophilic surface: 157.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01014601
CHEMDIV-ZINC06751589