MMsINC Database Search


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MMsINC code: MMs01604569

Type: Neutral
Formula: C₁₄H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)N1CCCC1)C)C

InChI:

InChI=1/C14H19N5O3/c1-9(12(20)18-6-4-5-7-18)19-8-15-11-10(19)13(21)17(3)14(22)16(11)2/h8-9H,4-7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.475058 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -1.6345	SlogP: 0.8038	Reactive groups: 0

Topological Properties
Globularity: 0.201896	Sterimol/B1: 2.21396	Sterimol/B2: 2.42436	Sterimol/B3: 6.05429
Sterimol/B4: 7.48981	Sterimol/L: 13.3051

Surface and Volume Properties
Accessible surface: 520.241	Positive charged surface: 409.381	Negative charged surface: 110.861	Volume: 282.625
Hydrophobic surface: 396.948	Hydrophilic surface: 123.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01604570
ENAMINE-ZINC05263228