MMsINC Database Search


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MMsINC code: MMs00086070

Type: Neutral
Formula: C₉H₁₁BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC(O)C

InChI:

InChI=1/C9H11BrN4O3/c1-4(15)3-14-5-6(11-8(14)10)13(2)9(17)12-7(5)16/h4,15H,3H2,1-2H3,(H,12,16,17)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.2127 kcal/mol

Physical Properties
Molecular Weight: 303.116 g/mol	logS: -2.61112	SlogP: 0.5924	Reactive groups: 0

Topological Properties
Globularity: 0.0696973	Sterimol/B1: 3.01404	Sterimol/B2: 3.18466	Sterimol/B3: 3.73424
Sterimol/B4: 6.14922	Sterimol/L: 12.4992

Surface and Volume Properties
Accessible surface: 442.427	Positive charged surface: 264.305	Negative charged surface: 178.122	Volume: 222.75
Hydrophobic surface: 245.097	Hydrophilic surface: 197.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.