MMsINC Database Search


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MMsINC code: MMs01851239

Type: Neutral
Formula: C₁₅H₂₃N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CCN(CC1)C)C

InChI:

InChI=1/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h4-9H2,1-3H3,(H2,16,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8065 kcal/mol

Physical Properties
Molecular Weight: 349.395 g/mol	logS: -0.71689	SlogP: -0.7096	Reactive groups: 0

Topological Properties
Globularity: 0.117694	Sterimol/B1: 2.24265	Sterimol/B2: 2.63308	Sterimol/B3: 5.43176
Sterimol/B4: 9.72235	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 582.229	Positive charged surface: 493.901	Negative charged surface: 88.328	Volume: 321.125
Hydrophobic surface: 399.161	Hydrophilic surface: 183.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01851240
IBS-ZINC02399186