MMsINC Database Search


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MMsINC code: MMs02083863

Type: Neutral
Formula: C₁₇H₂₇N₇O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc(n(c12)CCC(C)C)N1CCNCC1)C

InChI:

InChI=1/C17H27N7O3/c1-11(2)4-7-23-13-14(20-16(23)22-8-5-19-6-9-22)21(3)17(27)24(15(13)26)10-12(18)25/h11,19H,4-10H2,1-3H3,(H2,18,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5046 kcal/mol

Physical Properties
Molecular Weight: 377.449 g/mol	logS: -2.97124	SlogP: 0.1025	Reactive groups: 0

Topological Properties
Globularity: 0.0964908	Sterimol/B1: 2.47004	Sterimol/B2: 2.74447	Sterimol/B3: 4.57753
Sterimol/B4: 10.4115	Sterimol/L: 15.6547

Surface and Volume Properties
Accessible surface: 638.296	Positive charged surface: 508.419	Negative charged surface: 129.876	Volume: 354.875
Hydrophobic surface: 377.952	Hydrophilic surface: 260.344

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

MMs02083864
IFLAB-ZINC05252212