MMsINC Database Search


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MMsINC code: MMs00327744

Type: Neutral
Formula: C₁₄H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)C)NCCN(C)C)C

InChI:

InChI=1/C14H24N6O3/c1-9(21)8-20-10-11(16-13(20)15-6-7-17(2)3)18(4)14(23)19(5)12(10)22/h9,21H,6-8H2,1-5H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.04848 kcal/mol

Physical Properties
Molecular Weight: 324.385 g/mol	logS: -1.10909	SlogP: 0.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0400357	Sterimol/B1: 2.07117	Sterimol/B2: 2.92659	Sterimol/B3: 3.40343
Sterimol/B4: 10.4521	Sterimol/L: 16.2308

Surface and Volume Properties
Accessible surface: 585.393	Positive charged surface: 502.399	Negative charged surface: 82.9939	Volume: 311.125
Hydrophobic surface: 438.304	Hydrophilic surface: 147.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00327745
ASINEX-ZINC04370890